N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C28H30FN7O3S — CID 46223257

IUPACN-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CCCC6)c4CO)nn(C)c3=O)cc2C1
InChIInChI=1S/C28H30FN7O3S/c1-34-9-10-36-17(14-34)12-25(33-36)30-22-13-21(32-35(2)28(22)39)18-7-8-20(29)26(19(18)15-37)31-27(38)24-11-16-5-3-4-6-23(16)40-24/h7-8,11-13,37H,3-6,9-10,14-15H2,1-2H3,(H,30,33)(H,31,38)
InChIKeyOEUSFCMOIXZETJ-UHFFFAOYSA-N
MW563.66 g/mol
LogP3.66
Rot. Bonds6

About N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 46223257) has the molecular formula C28H30FN7O3S and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID46223257
Molecular FormulaC28H30FN7O3S
Molecular Weight563.66 g/mol
Exact Mass563.21
IUPAC NameN-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CCCC6)c4CO)nn(C)c3=O)cc2C1
InChIInChI=1S/C28H30FN7O3S/c1-34-9-10-36-17(14-34)12-25(33-36)30-22-13-21(32-35(2)28(22)39)18-7-8-20(29)26(19(18)15-37)31-27(38)24-11-16-5-3-4-6-23(16)40-24/h7-8,11-13,37H,3-6,9-10,14-15H2,1-2H3,(H,30,33)(H,31,38)
InChIKeyOEUSFCMOIXZETJ-UHFFFAOYSA-N
XLogP3.66
TPSA117.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 46223257) is N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CCCC6)c4CO)nn(C)c3=O)cc2C1.
What is the InChIKey of N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OEUSFCMOIXZETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3S/c1-34-9-10-36-17(14-34)12-25(33-36)30-22-13-21(32-35(2)28(22)39)18-7-8-20(29)26(19(18)15-37)31-27(38)24-11-16-5-3-4-6-23(16)40-24/h7-8,11-13,37H,3-6,9-10,14-15H2,1-2H3,(H,30,33)(H,31,38).
What are the key properties of N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46223257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).